PubChemLite - Schembl6622508 (C33H30ClN5O4)

Structural Information

Molecular Formula

SMILES

CN1C(=O)CN2C=C(C(=O)C3=C2C1=CC(=C3)CN(C)CC(C4=NC5=CC=CC=C5C=C4)O)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C33H30ClN5O4/c1-37(18-29(40)27-12-9-22-5-3-4-6-26(22)36-27)16-21-13-24-31-28(14-21)38(2)30(41)19-39(31)17-25(32(24)42)33(43)35-15-20-7-10-23(34)11-8-20/h3-14,17,29,40H,15-16,18-19H2,1-2H3,(H,35,43)

InChIKey

KTWPDMCUXSYASR-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	596.20588	241.9
[M+Na]+	618.18782	247.6
[M-H]-	594.19132	248.5
[M+NH4]+	613.23242	242.9
[M+K]+	634.16176	240.9
[M+H-H2O]+	578.19586	227.5
[M+HCOO]-	640.19680	249.0
[M+CH3COO]-	654.21245	245.9
[M+Na-2H]-	616.17327	243.8
[M]+	595.19805	248.0
[M]-	595.19915	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.20588

241.9

[M+Na]+

618.18782

247.6

[M-H]-

594.19132

248.5

[M+NH4]+

613.23242

242.9

[M+K]+

634.16176

240.9

[M+H-H2O]+

578.19586

227.5

[M+HCOO]-

640.19680

249.0

[M+CH3COO]-

654.21245

245.9

[M+Na-2H]-

616.17327

243.8

[M]+

595.19805

248.0

[M]-

595.19915

248.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6622508

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe